<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE article PUBLIC "-//NLM//DTD JATS (Z39.96) Journal Publishing DTD v1.2d1 20170631//EN" "JATS-journalpublishing1.dtd">
<ArticleSet>
  <Article>
    <Journal>
      <PublisherName>isfcppharmaspire</PublisherName>
      <JournalTitle>Pharmaspire</JournalTitle>
      <PISSN>C</PISSN>
      <EISSN>o</EISSN>
      <Volume-Issue>Volume 15, Issue 01,2023 </Volume-Issue>
      <PartNumber/>
      <IssueTopic>Multidisciplinary</IssueTopic>
      <IssueLanguage>English</IssueLanguage>
      <Season>Jan-March</Season>
      <SpecialIssue>N</SpecialIssue>
      <SupplementaryIssue>N</SupplementaryIssue>
      <IssueOA>Y</IssueOA>
      <PubDate>
        <Year>-0001</Year>
        <Month>11</Month>
        <Day>30</Day>
      </PubDate>
      <ArticleType>P'Ceutical Analysis</ArticleType>
      <ArticleTitle>In silico studies for the identification of potential thiazolidine-2,4-diones as __ampersandsignalpha;-amylase inhibitors</ArticleTitle>
      <SubTitle/>
      <ArticleLanguage>English</ArticleLanguage>
      <ArticleOA>Y</ArticleOA>
      <FirstPage>48</FirstPage>
      <LastPage>53</LastPage>
      <AuthorList>
        <Author>
          <FirstName>Komal</FirstName>
          <LastName>Dagar</LastName>
          <AuthorLanguage>English</AuthorLanguage>
          <Affiliation/>
          <CorrespondingAuthor>N</CorrespondingAuthor>
          <ORCID/>
          <FirstName>Shankar</FirstName>
          <LastName>Gupta</LastName>
          <AuthorLanguage>English</AuthorLanguage>
          <Affiliation/>
          <CorrespondingAuthor>Y</CorrespondingAuthor>
          <ORCID/>
          <FirstName>Alamjot</FirstName>
          <LastName>Singh</LastName>
          <AuthorLanguage>English</AuthorLanguage>
          <Affiliation/>
          <CorrespondingAuthor>Y</CorrespondingAuthor>
          <ORCID/>
          <FirstName>Vivek</FirstName>
          <LastName>Asati</LastName>
          <AuthorLanguage>English</AuthorLanguage>
          <Affiliation/>
          <CorrespondingAuthor>Y</CorrespondingAuthor>
          <ORCID/>
        </Author>
      </AuthorList>
      <DOI>10.56933/Pharmaspire.2023.15109</DOI>
      <Abstract>Type 2 diabetes, which is characterized by hyperglycemia, is a chronic endocrine metabolic condition. __ampersandsignalpha;-amylase inhibitors may have a major therapeutic impact in type 2 diabetic mellitus. In the present study, virtual screening database preparation by R-group enumeration, virtual screening, docking study, and pharmacokinetics analysis was performed by taking __ampersandsignalpha;-amylase as a target. The results highlight the important binding features of novel thiazolidine-2,4-dione compounds as __ampersandsignalpha;-amylase inhibitors. An R-group enumeration study was performed for the generation of novel thiazolidine-2,4-dione derivatives (6250 compounds). These derivatives further proceed for virtual screening study using Lipinski rule of 5, highthroughput virtual screening, standard precision, and extra precision (XP) screening filters. Only the top 4 compounds were selected after the XP docking process. The molecular docking study of virtual screening hits showed that compound 1 showed a good binding score of ?9.129 kcal/mole on __ampersandsignalpha;-amylase enzyme (Protein Data Bank ID-3BAY). The present study may be used for the further development of potential compounds against type 2 diabetes.</Abstract>
      <AbstractLanguage>English</AbstractLanguage>
      <Keywords>Structure-based pharmacophore, Thiazolidine-2,4-dione, Virtual screening, ?-amylase</Keywords>
      <URLs>
        <Abstract>https://isfcppharmaspire.com/ubijournal-v1copy/journals/abstract.php?article_id=14652&amp;title=In silico studies for the identification of potential thiazolidine-2,4-diones as __ampersandsignalpha;-amylase inhibitors</Abstract>
      </URLs>
      <References>
        <ReferencesarticleTitle>References</ReferencesarticleTitle>
        <ReferencesfirstPage>16</ReferencesfirstPage>
        <ReferenceslastPage>19</ReferenceslastPage>
        <References>1. Porte D Jr. Mechanisms for hyperglycemia in the metabolic syndrome: The key role of and;beta;?cell dysfunction. Ann N YAcad Sci 1999;892:73-83.&#13;
2. Mishra D, Dey CS. Type-2 diabetes, a co-morbidity in Covid-19: Does insulin signaling matter? Biochem Soc Trans 2021;49:987-95.&#13;
3. Halim M, Halim A. The effects of inflammation, aging and oxidative stress on the pathogenesis of diabetes mellitus (Type 2 diabetes). Diabetes Metab Syndr 2019;13:1165-72.&#13;
4. Joseph JJ, Deedwania P, Acharya T, Aguilar D, Bhatt DL, Chyun DA, et al. Comprehensive management of cardiovascular risk factors for adults with Type 2 diabetes: A scientific statement from the American Heart Association. Circulation 2022;145:e722-59.&#13;
5. Ogunyemi OM, Gyebi AG, Adebayo JO, Oguntola JA, Olaiya CO. Marsectohexol and other pregnane phytochemicals derived from Gongronema latifolium as and;alpha;-amylase and and;alpha;-glucosidase inhibitors: In vitro and molecular docking studies. SN Appl Sci 2020;2:2119.&#13;
6. Nyathi B, Bvunzawabaya JT, Mudawarima CV, Manzombe E, Tsotsoro K, Selemani MA, et al. Antidiabetic and in silico molecular docking of Xeroderris stuhlmannii (Taub.) Mendonca and EP Sousa phytochemical compounds on human and;alpha;-glucosidases. bioRxiv 2022;2022.09. 16.508336.&#13;
7. Basnet S, Ghimire MP, Lamichhane TR, Adhikari R, Adhikari A. Identification of potential human pancreatic and;alpha;-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis. PLos One 2023;18:e0275765.&#13;
8. Dandekar PD, Kotmale AS, Chavan SR, Kadlag PP, Sawant SV, Dhavale DD, et al. Insights into the inhibition mechanism of human pancreatic and;alpha;-amylase, a Type 2 diabetes target, by dehydrodieugenol B isolated from Ocimum tenuiflorum. ACS Omega 2021;6:1780-6.&#13;
9. Mushtaq A, Azam U, Mehreen S, Naseer MM. Synthetic and;alpha;-glucosidase inhibitors as promising anti-diabetic agents: Recent developments and future challenges. Eur J Med Chem 2023;249:115119.&#13;
10. Long J, Liu Y, Duan Y, Li Y, Yang G, Ren Z, et al. Effect of GLP-1R rs2254336 and rs3765467 polymorphisms on gastrointestinal adverse reactions in Type 2 diabetes patients treated with liraglutide. Eur J Clin Pharmacol 2022;78:589-96.&#13;
11. Khan MS, Ahmad I. Herbal medicine: Current trends and future prospects. In: New Look to Phytomedicine. Netherlands: Elsevier; 2019. p. 3-13.&#13;
12. Zhao X, Tan X, Shi H, Xia D. Nutrition and traditional Chinese medicine (TCM): A system’s theoretical perspective. Eur J Clin Nutr 2021;75:267-73.&#13;
13. Nie X, Chen Z, Pang L, Wang L, Jiang H, Chen Y, et al. Oral Nano drug delivery systems for the treatment of Type 2 diabetes mellitus: An available administration strategy for antidiabetic phytocompounds. Int J Nanomed 2020;15:10215-40.&#13;
14. Ghannay S, Snoussi M, Messaoudi S, Kadri A, Aouadi K. Novel enantiopure isoxazolidine and C-alkyl imine oxide derivatives as potential hypoglycemic agents: Design, synthesis, dual inhibitors of and;alpha;-amylase and and;alpha;-glucosidase, ADMET and molecular docking study. Bioorg Chem 2020;104:104270.&#13;
15. Khadayat K, Marasini BP, Gautam H, Ghaju S, Parajuli N. Evaluation of the alpha-amylase inhibitory activity of Nepalese medicinal plants used in the treatment of diabetes mellitus. Clin Phytosci 2020;6:34.&#13;
16. Ahmad P, Alvi SS, Iqbal J, Khan MS. Identification and evaluation of natural organosulfur compounds as potential dual inhibitors of and;alpha;-amylase and and;alpha;-glucosidase activity: An in-silico and in-vitro approach. Med Chem Res 2021;30:2184-202.&#13;
17. Tan GT, Pezzuto JM, Kinghorn AD, Hughes SH. Evaluation of natural products as inhibitors of human immunodeficiency virus Type 1 (HIV-1) reverse transcriptase. J Nat Prod 1991;54:143-54.&#13;
18. Xie L, Mo J, Ni J, Xu Y, Su H, Xie J, et al. Structure-based design of human pancreatic amylase inhibitors from the natural anthocyanin database for Type 2 diabetes. Food Funct 2020;11:2910-23.&#13;
19. Gao Y, Wang H, Wang J, Cheng M. In silico studies on p21-activated kinase 4 inhibitors: Comprehensive application of 3D-QSAR analysis, molecular docking, molecular dynamics simulations, and MM-GBSA calculation. J Biomol Struct Dyn 2020;38:4119-33.&#13;
20. Gupta S, Baweja GS, Gupta G, Asati V. Identification of potential N-substituted 5-benzylidenethiazolidine-2, 4-dione derivatives as and;alpha;-amylase inhibitors: Computational cum synthetic studies. J Mol Struct 2023;1287:135596.&#13;
21. RCSB PDB: Homepage; 2010.Available from: https:// ww.rcsb.org [Last accessed on 2023 Apr 03].&#13;
22. Asati V, Bajaj S, Mahapatra DK, Bharti SK. Molecular modeling studies of some thiazolidine-2, 4-dione derivatives as 15-PGDH inhibitors. Med Chem Res 2016;25:94-108.&#13;
23. Asati V, Bharti SK, Budhwani AK. 3D-QSAR and virtual screening studies of thiazolidine-2, 4-dione analogs: Validation of experimental inhibitory potencies towards PIM-1 kinase. J Mol Struct 2017;1133:278-93.&#13;
&#13;
24. Bhattacharya S, Asati V, Mishra M, Das R, Kashaw V, Kashaw SK. Integrated computational approach on sodium-glucose co-transporter 2 (SGLT2) Inhibitors for the development of novel antidiabetic agents. J Mol Struct 2021;1227:129511.</References>
      </References>
    </Journal>
  </Article>
</ArticleSet>